GENERAL INFO

Title: 000270515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -343.627950355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7007 0.5749 -0.7552 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4764 -41.3741 -50.3131 -5.1450 0.1133 -0.3209

JOB |

Energies

Energy Value Units
SCF Done: -343.627926829 Eh
Zero-point correction 0.152999 Eh
Thermal correction to Energy 0.161387 Eh
Thermal correction to Enthalpy 0.162331 Eh
Thermal correction to Gibbs Free Energy 0.119958 Eh
Sum of electronic and zero-point Energies -343.474928 Eh
Sum of electronic and thermal Energies -343.466540 Eh
Sum of electronic and thermal Enthalpies -343.465596 Eh
Sum of electronic and thermal Free Energies -343.507969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7286 -0.5584 -0.6614 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0220 -41.4068 -50.3288 -4.9242 -0.4425 0.5593

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